N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N,4-dimethyl-2-propan-2-yl-1,3-thiazole-5-carboxamide

C21H29N3OS — CID 97147365

IUPACN-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N,4-dimethyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(C)C)sc1C(=O)N(C)C[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H29N3OS/c1-15(2)20-22-16(3)19(26-20)21(25)23(4)12-18-10-11-24(14-18)13-17-8-6-5-7-9-17/h5-9,15,18H,10-14H2,1-4H3/t18-/m1/s1
InChIKeyUHYXSEXMUNCJEN-GOSISDBHSA-N
MW371.55 g/mol
LogP4.17
Rot. Bonds6

About N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N,4-dimethyl-2-propan-2-yl-1,3-thiazole-5-carboxamide

N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N,4-dimethyl-2-propan-2-yl-1,3-thiazole-5-carboxamide (PubChem CID 97147365) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N,4-dimethyl-2-propan-2-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N,4-dimethyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
PubChem CID97147365
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC NameN-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N,4-dimethyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(C)C)sc1C(=O)N(C)C[C@H]1CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H29N3OS/c1-15(2)20-22-16(3)19(26-20)21(25)23(4)12-18-10-11-24(14-18)13-17-8-6-5-7-9-17/h5-9,15,18H,10-14H2,1-4H3/t18-/m1/s1
InChIKeyUHYXSEXMUNCJEN-GOSISDBHSA-N
XLogP4.17
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N,4-dimethyl-2-propan-2-yl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N,4-dimethyl-2-propan-2-yl-1,3-thiazole-5-carboxamide (CID 97147365) is N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N,4-dimethyl-2-propan-2-yl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N,4-dimethyl-2-propan-2-yl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N,4-dimethyl-2-propan-2-yl-1,3-thiazole-5-carboxamide is Cc1nc(C(C)C)sc1C(=O)N(C)C[C@H]1CCN(Cc2ccccc2)C1.
What is the InChIKey of N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N,4-dimethyl-2-propan-2-yl-1,3-thiazole-5-carboxamide?
The InChIKey is UHYXSEXMUNCJEN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-15(2)20-22-16(3)19(26-20)21(25)23(4)12-18-10-11-24(14-18)13-17-8-6-5-7-9-17/h5-9,15,18H,10-14H2,1-4H3/t18-/m1/s1.
What are the key properties of N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N,4-dimethyl-2-propan-2-yl-1,3-thiazole-5-carboxamide?
N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N,4-dimethyl-2-propan-2-yl-1,3-thiazole-5-carboxamide has a molecular weight of 371.55 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N,4-dimethyl-2-propan-2-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 97147365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).